Table 3.
Dipole moment differences between the Drude and QM models for molecules in which the electrostatic parameters were updated as part of the present study. QM data at the RIMP2/cc-pVQZ//MP2/6–31G(d) model chemistry. All values are in Debye.
Differences = Drude - QM | DMP | Molecules previously in the Drude FF excluding DMP | |||
---|---|---|---|---|---|
Opt | Opt | ||||
AVG Difference | 0.12 | 0.05 | |||
ABS_AVG Difference | 0.03 | 0.16 | |||
STDEV Difference | 0.24 | 0.23 | |||
RMS Difference | 0.28 | 0.24 |